6BP0
Crystal Structure of the Human vaccinia-related kinase 1 bound to (R)-2-phenylaminopteridinone inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-06-28 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979180 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 92.222, 95.118, 193.553 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.810 - 1.900 |
| R-factor | 0.1886 |
| Rwork | 0.187 |
| R-free | 0.22589 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3op5 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.305 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.810 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.126 | 1.982 |
| Rpim | 0.051 | 0.813 |
| Number of reflections | 133129 | 6456 |
| <I/σ(I)> | 13 | |
| Completeness [%] | 99.2 | 98.6 |
| Redundancy | 13.7 | 13 |
| CC(1/2) | 0.999 | 0.560 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 22% PEG3350; 0.02M Lithium Sulfate; 0.1M Buffer system SBG pH 7.0 |
